γ-オキソ-1-ピレン酪酸

gamma-Oxo-1-pyrenebutyric acid

HCID 82011CAS 7499-60-7

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIKey: AAJQTWWVKREOQP-UHFFFAOYSA-N
分子式: C20H14O3
平均分子量: 302.3 g/mol
単同位体質量: 302.09429431

名称と識別子

優先名称: gamma-Oxo-1-pyrenebutyric acid
IUPAC: 4-oxo-4-pyren-1-ylbutanoic acid
現地名: γ-オキソ-1-ピレン酪酸
英語名: 4-Oxo-4-pyren-1-yl-butyric acid
分子式: C20H14O3
分子量: 302.32

名称と別名

7499-60-7gamma-Oxo-1-pyrenebutyric acidgamma-Oxopyrene-1-butyric acidDTXSID20225950RefChem:1085706DTXCID50148441231-354-64-Oxo-4-pyren-1-yl-butyric acid4-oxo-4-(pyren-1-yl)butanoic acid4-oxo-4-pyren-1-ylbutanoic acidMFCD000103691-Pyrenebutanoic acid, .gamma.-oxo-

名称をさらに表示

γ-オキソピレン-1-ブタン酸γ-オキソ-1-ピレン酪酸γ-オキソピレン-1-酪酸4-オキソ-4-(ピレン-1-イル)ブタン酸γ-oxo-1-pyrenebutyric acidγ-Oxo-1-pyrenebutyric acidLABOTEST-BB LT00112354γ-Oxopyrene-1-butyric acidγ-Oxopyrene-1-butanoic acid1-Pyrenebutanoic acid, γ-oxo-

NSC4076284-oxo-4-pyren-1-yl-butanoic acid1-Pyrenebutyric acid, .gamma.-oxo-NSC-407628MLS0007571924-oxo-4-pyrenylbutanoic acidy-Oxo-1-pyrenebutyric acidEINECS 231-354-6

データベース識別子

CAS: 7499-60-7
PubChem CID: 82011
DTXSID: DTXSID20225950
ChEMBL: CHEMBL265698
UNII: VFV295N6ES
EC Number: 231-354-6
Nikkaji: J236.291K

物性

構造計算による物性

XLogP: 4.1
極性表面積: 54.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 23
形式電荷: 0
複雑度: 485

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 184 °C · 184 °C (dec.)(lit.)
沸点: 383.36 °C · 383.36°C (rough estimate)
比重(密度): 1.2559 · 1.2559 (rough estimate)
屈折率: 1.4618 · 1.4618 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.53 · 4.53±0.17(Predicted)
InChI: 1S/C20H14O3/c21-17(10-11-18(22)23)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)20(14)19(12)13/h1-9H,10-11H2,(H,22,23)
InChIKey: AAJQTWWVKREOQP-UHFFFAOYSA-N
SMILES: OC(=O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

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